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Mg7GePd4

Alexandria ALEX

Alex-ID: agm003664560 · Space group: C2/m (#12)

Basic Information

Formula
Mg7GePd4
Alex-ID
agm003664560
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.83
ų
Cell a
4.9146
Å
Cell b
7.6493
Å
Cell c
6.9917
Å
α angle
72.59
°
β angle
69.42
°
γ angle
71.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7GePd4
Mg
7.00 · 58.3%
Ge
1.00 · 8.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2359
eV/atom
Formation energy
-0.3402
eV/atom
Corrected total energy
-40.6335
eV
Raw total energy
-40.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0904
eV
DOS at Fermi level
4.7210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Mg2Pd Mg2Ge MgPd

Computed at

2022-04-20 11:27:34.762374

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003664560).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003664560
data_agm003664560
_cell_length_a     4.91458
_cell_length_b     7.64930
_cell_length_c     6.99170
_cell_angle_alpha  72.59222
_cell_angle_beta   69.42346
_cell_angle_gamma  71.26184
_cell_volume       227.82778
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.78834 0.87992 0.54340 1.00000
  Mg2 Mg 0.21166 0.12008 0.45660 1.00000
  Mg3 Mg 0.06710 0.61206 0.25374 1.00000
  Mg4 Mg 0.93290 0.38794 0.74626 1.00000
  Mg5 Mg 0.26972 0.68629 0.77426 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.73028 0.31371 0.22574 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.56312 0.24565 0.62812 1.00000
  Pd2 Pd 0.43688 0.75435 0.37188 1.00000
  Pd3 Pd 0.69117 0.64511 0.97254 1.00000
  Pd4 Pd 0.30883 0.35489 0.02746 1.00000
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